[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C109H117Cl4N11O13 — CID 157221464

About [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157221464) has the molecular formula C109H117Cl4N11O13 and a molecular weight of 1931.01 g/mol. Its IUPAC name is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157221464
• Molecular Formula: C109H117Cl4N11O13
• Molecular Weight: 1931.01 g/mol
• Exact Mass: 1927.76
• IUPAC Name: [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCC2COC(C)(C)O2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H25ClN2O2.C27H30ClN3O5.C26H32ClN3O3.C25H30ClN3O3/c1-36-25-14-11-22(12-15-25)30-29-26(27-19-24(32)13-16-28(27)33-29)17-18-34(30)31(35)23-9-7-21(8-10-23)20-5-3-2-4-6-20;1-4-34-26(33)31-12-11-20-21-13-18(28)9-10-22(21)30-23(20)24(31)16-5-7-17(8-6-16)25(32)29-14-19-15-35-27(2,3)36-19;1-17(2)33-26(31)30-14-12-21-22-16-19(27)8-11-23(22)28-24(21)25(30)18-6-9-20(10-7-18)32-15-5-13-29(3)4;1-4-31-25(30)29-14-12-20-21-16-18(26)8-11-22(21)27-23(20)24(29)17-6-9-19(10-7-17)32-15-5-13-28(2)3/h2-16,19,30,33H,17-18H2,1H3;5-10,13,19,24,30H,4,11-12,14-15H2,1-3H3,(H,29,32);6-11,16-17,25,28H,5,12-15H2,1-4H3;6-11,16,24,27H,4-5,12-15H2,1-3H3
• InChIKey: ATASZWMNDIFLOJ-UHFFFAOYSA-N
• XLogP: 22.99
• TPSA: 253.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.01
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157221464) is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCC2COC(C)(C)O2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ATASZWMNDIFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O2.C27H30ClN3O5.C26H32ClN3O3.C25H30ClN3O3/c1-36-25-14-11-22(12-15-25)30-29-26(27-19-24(32)13-16-28(27)33-29)17-18-34(30)31(35)23-9-7-21(8-10-23)20-5-3-2-4-6-20;1-4-34-26(33)31-12-11-20-21-13-18(28)9-10-22(21)30-23(20)24(31)16-5-7-17(8-6-16)25(32)29-14-19-15-35-27(2,3)36-19;1-17(2)33-26(31)30-14-12-21-22-16-19(27)8-11-23(22)28-24(21)25(30)18-6-9-20(10-7-18)32-15-5-13-29(3)4;1-4-31-25(30)29-14-12-20-21-16-18(26)8-11-22(21)27-23(20)24(29)17-6-9-19(10-7-17)32-15-5-13-28(2)3/h2-16,19,30,33H,17-18H2,1H3;5-10,13,19,24,30H,4,11-12,14-15H2,1-3H3,(H,29,32);6-11,16-17,25,28H,5,12-15H2,1-4H3;6-11,16,24,27H,4-5,12-15H2,1-3H3.

What are the key properties of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1931.01 g/mol, XLogP of 22.99, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;ethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157221464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).